(1S,5R)-N-(2-chloro-6-methylphenyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 367166
• Molecular Formular: C19H22ClN5O
• Molecular Mass: 371.86388
• Monoisotopic Mass: 371.15128803
• SMILES: C(=O)(N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)Nc1c(Cl)cccc1C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1nccnc1)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C19H22ClN5O/c1-13-3-2-4-16(20)18(13)23-19(26)25-11-14-5-6-15(25)12-24(10-14)17-9-21-7-8-22-17/h2-4,7-9,14-15H,5-6,10-12H2,1H3,(H,23,26)/t14-,15+/m0/s1
• InChIKey: BRXYWEFSTHZENY-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(2-chloro-6-methylphenyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(2-chloro-6-methylphenyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-(2-chloro-6-methylphenyl)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.131702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.909558
• LogD (pH = 7.4): 2.9096584
• Log P: 2.9096675
• Molar Refractivity: 103.6068 cm^3
• Polarizability: 38.541107 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -4.0
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2